1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

C22H27NO2 — CID 612159

IUPAC1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccccc2C1C(O)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)21(25)23-14-13-17-11-7-8-12-18(17)20(23)19(24)15-16-9-5-4-6-10-16/h4-12,19-20,24H,13-15H2,1-3H3
InChIKeyPSPATYCIRBFBMM-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.76
Rot. Bonds3

About 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 612159) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID612159
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccccc2C1C(O)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)21(25)23-14-13-17-11-7-8-12-18(17)20(23)19(24)15-16-9-5-4-6-10-16/h4-12,19-20,24H,13-15H2,1-3H3
InChIKeyPSPATYCIRBFBMM-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66748199
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
furan-2-yl-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42710493
benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
CID 22077931
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
(3-methylphenyl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110288878

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (CID 612159) is 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2ccccc2C1C(O)Cc1ccccc1.
What is the InChIKey of 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PSPATYCIRBFBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)21(25)23-14-13-17-11-7-8-12-18(17)20(23)19(24)15-16-9-5-4-6-10-16/h4-12,19-20,24H,13-15H2,1-3H3.
What are the key properties of 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 612159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).